Hybrid compounds based on fullerene and polycyclic aromatic hydrocarbons with absorption in the near infrared region

This manuscript reports a density functional theory (DFT) study of a series of hybrid compounds consisting of a polycyclic aromatic hydrocarbon moiety (PAH) and a buckminsterfullerene molecule. These moieties are linked through a metal atom, which allows charge transfer between both units. The PAHs employed in this work are perylene and coronene and the metal atom is iron, conforming different structural geometries. A time-dependent approach (TD-DFT) was used to get an accurate description of the photoabsorption of these hybrid compounds. The studied assemblies exhibit absorption in the infrared region.